(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid

C20H19ClN2O4S — CID 124658145

IUPAC(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C20H19ClN2O4S/c1-12(20(26)27)10-18(24)22-15-6-8-17(9-7-15)28-13(2)19(25)23-16-5-3-4-14(21)11-16/h3-11,13H,1-2H3,(H,22,24)(H,23,25)(H,26,27)/b12-10+/t13-/m1/s1
InChIKeyAUVZEHZUSMARDI-RSKUSDAESA-N
MW418.90 g/mol
LogP4.43
Rot. Bonds7

About (E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid

(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 124658145) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is (E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID124658145
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C20H19ClN2O4S/c1-12(20(26)27)10-18(24)22-15-6-8-17(9-7-15)28-13(2)19(25)23-16-5-3-4-14(21)11-16/h3-11,13H,1-2H3,(H,22,24)(H,23,25)(H,26,27)/b12-10+/t13-/m1/s1
InChIKeyAUVZEHZUSMARDI-RSKUSDAESA-N
XLogP4.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-chlorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 894028
(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 93136982
(Z)-2-methyl-4-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059445
(Z)-2-methyl-4-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059410
(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 93267076
(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267089
(Z)-4-[4-[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267090
(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 93267079
2,3,4,5-tetrachloro-6-[[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785408
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-2-phenylsulfanylpropanamide
CID 132673976
2-(4-acetamidophenyl)sulfanyl-N-[1-(3-chlorophenyl)ethyl]propanamide
CID 55835206
2-(4-chlorophenyl)sulfanyl-N-(3-hydroxyphenyl)propanamide
CID 78783827

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid (CID 124658145) is (E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1)C(=O)O.
What is the InChIKey of (E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is AUVZEHZUSMARDI-RSKUSDAESA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-12(20(26)27)10-18(24)22-15-6-8-17(9-7-15)28-13(2)19(25)23-16-5-3-4-14(21)11-16/h3-11,13H,1-2H3,(H,22,24)(H,23,25)(H,26,27)/b12-10+/t13-/m1/s1.
What are the key properties of (E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 418.90 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 124658145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).